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Solvation pressure in ethanol by molecular dynamics simulations

Berryman, PJ, Faux, DA and Dunstan, DJ (2007) Solvation pressure in ethanol by molecular dynamics simulations PHYSICAL REVIEW B, 76 (10). ? - ?. ISSN 1098-0121


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The results of all-atom molecular dynamics simulations of ethanol liquid and vapor using a modified version of the Cornell field [W. D. Cornell and P. Cieplak, J. Am. Chem. Soc. 117, 5179 (1995)] are presented. Excellent agreement with experiment is obtained for density, compressibility, and cohesive energy density. The ethanol liquid is subjected to uniform hydrostatic pressure in the range -1 to 15 kbar at room temperature and the vibrational frequency spectra are calculated. The peak frequencies of seven major vibrational modes are found to be accurate to within 100 cm(-1) of their experimental positions and the change of frequency as a function of pressure is consistent with Raman data. The change in bond length is found to be consistent with the solvation pressure model for all bonds except for O-H due to hydrogen bonding.

Item Type: Article
Uncontrolled Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, CARBON NANOTUBES, STRETCHING VIBRATIONS, FORCE-FIELD, DEPENDENCE, FREQUENCY, HYDROGEN, FLUID
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Divisions: Faculty of Engineering and Physical Sciences > Electronic Engineering > Advanced Technology Institute > Theory and Computation
Faculty of Engineering and Physical Sciences > Physics
Depositing User: Mr Adam Field
Date Deposited: 27 May 2010 14:08
Last Modified: 23 Sep 2013 18:27

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